2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate

C31H30ClF6N5O4S — CID 86662226

About 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate

2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate (PubChem CID 86662226) has the molecular formula C31H30ClF6N5O4S and a molecular weight of 718.12 g/mol. Its IUPAC name is 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate
• PubChem CID: 86662226
• Molecular Formula: C31H30ClF6N5O4S
• Molecular Weight: 718.12 g/mol
• Exact Mass: 717.16
• IUPAC Name: 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(OCC[NH+]=C(N)N)cc3F)n2-c2ccc(F)cc2)ccc1Cl.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H29ClF3N5O2S.C2HF3O2/c1-29(2,17-4-9-22(30)25(12-17)39-3)26-15-37-28(38(26)19-7-5-18(31)6-8-19)41-16-21-23(32)13-20(14-24(21)33)40-11-10-36-27(34)35;3-2(4,5)1(6)7/h4-9,12-15H,10-11,16H2,1-3H3,(H4,34,35,36);(H,6,7)
• InChIKey: ARNAISISSCFMLV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 142.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.12
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate?

The IUPAC name of 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate (CID 86662226) is 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(OCC[NH+]=C(N)N)cc3F)n2-c2ccc(F)cc2)ccc1Cl.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate?

The InChIKey is ARNAISISSCFMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O2S.C2HF3O2/c1-29(2,17-4-9-22(30)25(12-17)39-3)26-15-37-28(38(26)19-7-5-18(31)6-8-19)41-16-21-23(32)13-20(14-24(21)33)40-11-10-36-27(34)35;3-2(4,5)1(6)7/h4-9,12-15H,10-11,16H2,1-3H3,(H4,34,35,36);(H,6,7).

What are the key properties of 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate?

2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate has a molecular weight of 718.12 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethyl-(diaminomethylidene)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 86662226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).